PUBCHEM-ZINC06090959

MMsINC code: MMs03536915

• Type: Neutral
• Formula: C₉H₁₁F₂N₂O₇P
• SMILES: P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1F)(O)(O)=O
• InChI: InChI=1/C9H11F2N2O7P/c10-4-1-7(20-6(4)3-19-21(16,17)18)13-2-5(11)8(14)12-9(13)15/h2,4,6-7H,1,3H2,(H,12,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1

Potential Energy
Epot(MMFF94)=-49.0297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.164 g/mol
• logS: -0.97901
• SlogP: -0.6299
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966639
• Sterimol/B1: 2.29579
• Sterimol/B2: 4.22862
• Sterimol/B3: 4.39065
• Sterimol/B4: 4.94444
• Sterimol/L: 14.2412

Surface and Volume Properties

• Accessible surface: 489.766
• Positive charged surface: 248.975
• Negative charged surface: 240.791
• Volume: 232.75
• Hydrophobic surface: 182.318
• Hydrophilic surface: 307.448

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1